[(1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl propanoate

C11H17NO3 — CID 10013380

IUPAC[(1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl propanoate
SMILESCCC(=O)OC[C@@H]1CC(=O)N2CCC[C@@H]12
InChIInChI=1S/C11H17NO3/c1-2-11(14)15-7-8-6-10(13)12-5-3-4-9(8)12/h8-9H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyCZEVSRGKBWPJCW-IUCAKERBSA-N
MW211.26 g/mol
LogP0.95
Rot. Bonds3

About [(1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl propanoate

[(1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl propanoate (PubChem CID 10013380) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is [(1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl propanoate.

Molecular Properties

Compound Name[(1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl propanoate
PubChem CID10013380
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name[(1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl propanoate
SMILESCCC(=O)OC[C@@H]1CC(=O)N2CCC[C@@H]12
InChIInChI=1S/C11H17NO3/c1-2-11(14)15-7-8-6-10(13)12-5-3-4-9(8)12/h8-9H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyCZEVSRGKBWPJCW-IUCAKERBSA-N
XLogP0.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Chysin A
CID 12345304
ethyl (1R,7aR)-hexahydro-1H-pyrrolizine-1-carboxylate
CID 11240842
[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate
CID 163053575
Ethyl 2,3-dioxohexahydro-1h-pyrrolizine-1-carboxylate
CID 276554
1-(Hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 73028037
methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 558075
ethyl 2-[(2R,8R)-2-fluoro-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]acetate
CID 177853140
(1S,8S)-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11040914
methyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11041383
ethyl (1R)-6,6-difluoro-3-oxo-2,5,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate
CID 118109421
(+)-1-Hydroxymethyl-pyrrolizidine butanoic acid ester
CID 67189194
methyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11008581

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl propanoate?
The IUPAC name of [(1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl propanoate (CID 10013380) is [(1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl propanoate.
What is the SMILES notation for [(1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl propanoate?
The canonical SMILES for [(1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl propanoate is CCC(=O)OC[C@@H]1CC(=O)N2CCC[C@@H]12.
What is the InChIKey of [(1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl propanoate?
The InChIKey is CZEVSRGKBWPJCW-IUCAKERBSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-11(14)15-7-8-6-10(13)12-5-3-4-9(8)12/h8-9H,2-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of [(1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl propanoate?
[(1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl propanoate has a molecular weight of 211.26 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl propanoate is sourced from PubChem (CID 10013380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).